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Title: Materials Data on PrTa7O19 by Materials Project

Abstract

PrTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.65 Å) Pr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.51 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.

Publication Date:
Other Number(s):
mp-1209566
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PrTa7O19; O-Pr-Ta
OSTI Identifier:
1747136
DOI:
https://doi.org/10.17188/1747136

Citation Formats

The Materials Project. Materials Data on PrTa7O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747136.
The Materials Project. Materials Data on PrTa7O19 by Materials Project. United States. doi:https://doi.org/10.17188/1747136
The Materials Project. 2020. "Materials Data on PrTa7O19 by Materials Project". United States. doi:https://doi.org/10.17188/1747136. https://www.osti.gov/servlets/purl/1747136. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1747136,
title = {Materials Data on PrTa7O19 by Materials Project},
author = {The Materials Project},
abstractNote = {PrTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.65 Å) Pr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.51 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.},
doi = {10.17188/1747136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}